The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation
XU Ying1**, LI Fei2, SHENG Wei1, NIE Guo-Zheng1, YUAN Ding-Wang3
1School of Physics, Hunan University of Science and Technology, Xiangtan 411202 2Department of Education Science, Hunan First Normal University, Changsha 410205 3College of Materials Science and Engineering, Hunan University, Changsha 410082
The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.
. [J]. 中国物理快报, 2014, 31(03): 37101-037101.
XU Ying, LI Fei, SHENG Wei, NIE Guo-Zheng, YUAN Ding-Wang. The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation. Chin. Phys. Lett., 2014, 31(03): 37101-037101.
2014, Vol. 31 
